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Machine learning for NMR spectroscopy

Prediction of the spin system of small molecules from high-resolution liquid NMR spectra with the use of machine learning

At a glance


The goal of this project is to make NMR spectroscopy available to a wider range of applications and to non-experts by the automation of data reduction and analysis steps, in particular by combining deep learning methods for the extraction and a Bayesian approach for the integration and refinement of information.